BMRB Entry 34855

Name: NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline
Published: 2024-09-05

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PDB ID: 8qdt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34855
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline

Deposition date:

2023-08-30

Original release date:

2024-09-05

Authors:

Buetikofer, M.; Orts, J.

Citation:

Citation: Buetikofer, M.; Orts, J.. "NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 5-(1H-indol-2-l)piperazin-2-one" .

Assembly members:

Assembly members:
entity_1, polymer, 169 residues, 19297.773 Da.
entity_UXJ, non-polymer, 205.231 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MTEYKLVVVGAVGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKSDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	15

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 169 residues - 19297.773 Da.

1

MET

THR

GLU

TYR

LYS

LEU

VAL

GLY

2

ALA

VAL

GLY

VAL

GLY

LYS

SER

ALA

LEU

THR

3

ILE

GLN

LEU

ILE

GLN

ASN

HIS

PHE

VAL

ASP

4

GLU

TYR

ASP

PRO

THR

ILE

GLU

ASP

SER

TYR

5

ARG

LYS

GLN

VAL

ILE

ASP

GLY

GLU

THR

6

CYS

LEU

ASP

ILE

LEU

ASP

THR

ALA

GLY

7

GLN

GLU

TYR

SER

ALA

MET

ARG

ASP

GLN

8

TYR

MET

ARG

THR

GLY

GLU

GLY

PHE

LEU

CYS

9

VAL

PHE

ALA

ILE

ASN

THR

LYS

SER

PHE

10

GLU

ASP

ILE

HIS

TYR

ARG

GLU

GLN

ILE

11

LYS

ARG

VAL

LYS

ASP

SER

GLU

ASP

VAL

PRO

12

MET

VAL

LEU

VAL

GLY

ASN

LYS

SER

ASP

LEU

13

PRO

SER

ARG

THR

VAL

ASP

THR

LYS

GLN

ALA

14

GLN

ASP

LEU

ALA

ARG

SER

TYR

GLY

ILE

PRO

15

PHE

ILE

GLU

THR

SER

ALA

LYS

THR

ARG

GLN

16

GLY

VAL

ASP

ALA

PHE

TYR

THR

LEU

VAL

17

ARG

GLU

ILE

ARG

LYS

HIS

LYS

GLU

LYS

Entity 2, unit_2 - C11 H12 F N3 - 205.231 Da.

1

UXJ

Samples:

sample_1: KRAS G12V GMPPNP, [U-13C; U-15N], 1 mM; 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline 5 mM

sample_conditions_1: ionic strength: 130 mM; pH: 7.4 pD; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

HADDOCK, Bonvin - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III HD 600 MHz